# Examples

The tutorials below cover the full pyscal API — from loading structures to computing structural descriptors.

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:link: ../examples/01_getting_started
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Getting started
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Loading structures with ASE, the pyscal workflow, and where results are stored.
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:link: ../examples/02_creating_structures
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Creating structures
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Built-in crystal types, elements by name, custom lattices, and grain boundaries.
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:link: ../examples/03_finding_neighbors
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Finding neighbors
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Cutoff (fixed / adaptive / SANN), Voronoi, and number-based neighbor methods.
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:link: ../examples/04_steinhardt_parameters
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Steinhardt parameters
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Bond-orientational order parameters q_l and their neighbor-averaged variants.
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:link: ../examples/05_common_neighbor_analysis
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Common neighbor analysis
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Adaptive CNA and conventional CNA for identifying FCC, HCP, BCC, and icosahedral environments.
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:link: ../examples/06_voronoi_tessellation
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Voronoi tessellation
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Voronoi structure vector (n3, n4, n5, n6) and Voronoi-based neighbor finding.
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:link: ../examples/07_disorder_parameter
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Disorder parameter
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Quantifying structural disorder using Steinhardt parameter correlations.
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:link: ../examples/08_angular_and_chi_params
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Angular & chi parameters
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Angular criteria for diamond detection and Ackland-Jones chi parameters.
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:link: ../examples/09_centrosymmetry_parameter
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Centrosymmetry parameter
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Detecting defects and broken symmetry in ordered crystals.
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:link: ../examples/10_entropy_parameter
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Entropy parameter
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Pair-entropy for distinguishing crystal structures, with local and averaged variants.
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:link: ../examples/11_short_range_order
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Short-range order
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Warren-Cowley chemical short-range order parameter for multi-component alloys.
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:link: ../examples/12_solid_liquid_clustering
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Solid/liquid clustering
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Identifying solid atoms in a melt and clustering by arbitrary conditions.
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:link: ../examples/13_trajectory_module
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Trajectory module
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Efficient analysis of multi-frame LAMMPS dump trajectories.
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:link: ../examples/14_wigner_w_parameters
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Wigner W parameters
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Third-order bond-orientational invariants w_l and their averaged variants.
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:link: ../examples/15_minkowski_structure_metrics
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Minkowski structure metrics
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Voronoi face-area weighted Steinhardt parameters for robust structure identification.
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:link: ../examples/16_ackland_jones_classification
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Ackland-Jones classification
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Angular-distribution-based structure classification for FCC, BCC, HCP, and icosahedral.
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:link: ../examples/17_coordination_variants
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Coordination variants
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Coordination number computed via cutoff, Voronoi, and SANN neighbor methods.
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:link: ../examples/18_angular_bond_distributions
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Angular bond distributions
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Bond-angle distribution functions for characterizing local environments.
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:link: ../examples/21_deformation_descriptors
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Deformation descriptors
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Per-atom deformation gradient, strain, and slip-vector descriptors.
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:link: ../examples/22_wigner_seitz_defects
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Wigner-Seitz defects
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Vacancy and interstitial detection via Wigner-Seitz cell analysis.
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:link: ../examples/28_ace_descriptors
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ACE descriptors
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Atomic Cluster Expansion descriptors for machine-learning interatomic potentials.
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